First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide

Xinyuan Zhao, David Vanderbilt

Research output: Contribution to journalArticle

560 Scopus citations

Abstract

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation. The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.

Original languageEnglish (US)
Article number233106
Pages (from-to)2331061-2331064
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number23
DOIs
StatePublished - Jun 15 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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